(Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine

C20H20N6S — CID 143648949

IUPAC(Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine
SMILESC#C/C=C\C(=C/C)CC(CN)Nc1nnc(-c2cnc3cnccc3c2)s1
InChIInChI=1S/C20H20N6S/c1-3-5-6-14(4-2)9-17(11-21)24-20-26-25-19(27-20)16-10-15-7-8-22-13-18(15)23-12-16/h1,4-8,10,12-13,17H,9,11,21H2,2H3,(H,24,26)/b6-5-,14-4+
InChIKeyVPUWTRJJOJVDSQ-NDJUKFIMSA-N
MW376.49 g/mol
LogP3.41
Rot. Bonds7

About (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine

(Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine (PubChem CID 143648949) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine.

Molecular Properties

Compound Name(Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine
PubChem CID143648949
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name(Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine
SMILESC#C/C=C\C(=C/C)CC(CN)Nc1nnc(-c2cnc3cnccc3c2)s1
InChIInChI=1S/C20H20N6S/c1-3-5-6-14(4-2)9-17(11-21)24-20-26-25-19(27-20)16-10-15-7-8-22-13-18(15)23-12-16/h1,4-8,10,12-13,17H,9,11,21H2,2H3,(H,24,26)/b6-5-,14-4+
InChIKeyVPUWTRJJOJVDSQ-NDJUKFIMSA-N
XLogP3.41
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine?
The IUPAC name of (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine (CID 143648949) is (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine.
What is the SMILES notation for (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine?
The canonical SMILES for (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine is C#C/C=C\C(=C/C)CC(CN)Nc1nnc(-c2cnc3cnccc3c2)s1.
What is the InChIKey of (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine?
The InChIKey is VPUWTRJJOJVDSQ-NDJUKFIMSA-N. The full InChI is InChI=1S/C20H20N6S/c1-3-5-6-14(4-2)9-17(11-21)24-20-26-25-19(27-20)16-10-15-7-8-22-13-18(15)23-12-16/h1,4-8,10,12-13,17H,9,11,21H2,2H3,(H,24,26)/b6-5-,14-4+.
What are the key properties of (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine?
(Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine has a molecular weight of 376.49 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-ethylidene-2-N-[5-(1,7-naphthyridin-3-yl)-1,3,4-thiadiazol-2-yl]oct-5-en-7-yne-1,2-diamine is sourced from PubChem (CID 143648949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).